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CAS No. : | 364622-82-2 | MDL No. : | MFCD09749887 |
Formula : | C15H26N4O7S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NTUBEBXBDGKBTJ-WGLOMNHJSA-N |
M.W : | 438.52 | Pubchem ID : | 636377 |
Synonyms : |
Doripenem hydrate;S 4661 monohydrate;S-4661
|
Num. heavy atoms : | 28 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.73 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 10.0 |
Num. H-bond donors : | 6.0 |
Molar Refractivity : | 109.18 |
TPSA : | 204.97 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -11.74 cm/s |
Log Po/w (iLOGP) : | 0.88 |
Log Po/w (XLOGP3) : | -3.9 |
Log Po/w (WLOGP) : | -1.35 |
Log Po/w (MLOGP) : | -0.89 |
Log Po/w (SILICOS-IT) : | -2.44 |
Consensus Log Po/w : | -1.54 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | 0.36 |
Solubility : | 1010.0 mg/ml ; 2.29 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 0.19 |
Solubility : | 681.0 mg/ml ; 1.55 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.4 |
Solubility : | 173.0 mg/ml ; 0.395 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 5.55 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With potassium dihydrogenphosphate; water; zinc In tetrahydrofuran at 30 - 35℃; for 2 h; | Said manufacturing the first deoxygenator doripenem-PNB 20 g of the dissolved 100 ml of tetrahydrofuran . Then mono potassiumphosphate (KH2PO4) 40 g added 200 ml water at 30°C and then 160 g of zinc powder was added after the addition it was stirred for 2 hours, between 30 ~ 35°C .After the reaction was complete, it filtered to remove the zinc dust. The filtrate was washed three times with methylene chloride to remove the 200 tetrahydrofuran and impurities present in the aqueous layer Was added and stirred for an adsorption resin SP-207 was adsorbed onto the doripenem. Used in the reaction by filtration and theresin washed with water 1 ℓ To remove the potassium phosphate salts and impurities. 200 ethyl acetate and water to the reactor the mixed solution was impregnated 100 After putting stirred, filtered and eluted Doripenem. The aqueous layer is that layer separation and leaching solution contains a doripenem isophthaloyl Added dropwise to precipitate crystal and stirred at 0 ~ 5 for1 hour. Room temperature, filtered and dried under reduced pressure to secret to give the doripenem monohydrate 10.26 g (90percent yield) |